#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:51:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178585 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/96/4069657.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4069657
loop_
_publ_author_name
'Michel, Olaf'
'Meermann, Christian'
'Törnroos, Karl W.'
'Anwander, Reiner'
_publ_section_title
;
 Alkaline-Earth Metal Alkylaluminate Chemistry Revisited
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4783
_journal_paper_doi               10.1021/om900342h
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C24 H56 Al2 Ca O2'
_chemical_formula_sum            'C24 H56 Al2 Ca O2'
_chemical_formula_weight         470.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.076(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7336(8)
_cell_length_b                   14.5164(8)
_cell_length_c                   14.3334(8)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.32
_cell_volume                     3035.2(3)
_computing_cell_refinement
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_collection
;
Bruker (1999). SMART, version 5.054, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_reduction
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_molecular_graphics
;
Brandenburg, K. (2007). DIAMOND. Version 3.1. Crystal Impact GbR, Bonn, 
Germany.
;
_computing_publication_material
;
Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_structure_refinement
;
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_computing_structure_solution
;     
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean '48 \um'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-AXS SMART 2K CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17432
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.8574
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS version 2008/1, G.M Sheldrick, University of 
Gẗtingen, Germany, 1996. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0297P)²+8.0055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                2278
_reflns_number_total             2690
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om900342h_si_001.cif
_cod_data_source_block           Compound4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4069657
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ca1 Ca 0.5000 0.11011(5) 0.7500 0.02268(19) Uani 1 2 d S
Al1 Al 0.30861(5) 0.01431(6) 0.77156(5) 0.0263(2) Uani 1 1 d .
O1 O 0.47920(12) 0.22691(13) 0.85791(13) 0.0316(4) Uani 1 1 d .
C1 C 0.32670(17) 0.1140(2) 0.67393(18) 0.0306(6) Uani 1 1 d .
H1A H 0.3488 0.1717 0.7062 0.037 Uiso 1 1 calc R
H1B H 0.3727 0.0934 0.6343 0.037 Uiso 1 1 calc R
C2 C 0.2336(2) 0.1307(3) 0.6121(2) 0.0478(9) Uani 1 1 d .
H2A H 0.2404 0.1788 0.5657 0.072 Uiso 1 1 calc R
H2B H 0.1883 0.1503 0.6521 0.072 Uiso 1 1 calc R
H2C H 0.2129 0.0735 0.5795 0.072 Uiso 1 1 calc R
C7 C 0.26653(19) -0.0998(2) 0.7020(2) 0.0345(7) Uani 1 1 d .
H7A H 0.2535 -0.1467 0.7485 0.041 Uiso 1 1 calc R
H7B H 0.2080 -0.0861 0.6615 0.041 Uiso 1 1 calc R
C8 C 0.3321(2) -0.1422(2) 0.6404(3) 0.0519(9) Uani 1 1 d .
H8A H 0.3030 -0.1957 0.6069 0.078 Uiso 1 1 calc R
H8B H 0.3885 -0.1616 0.6801 0.078 Uiso 1 1 calc R
H8C H 0.3470 -0.0964 0.5946 0.078 Uiso 1 1 calc R
C5 C 0.2175(2) 0.0576(2) 0.8533(2) 0.0440(8) Uani 1 1 d .
H5A H 0.2294 0.0244 0.9142 0.053 Uiso 1 1 calc R
H5B H 0.2286 0.1239 0.8667 0.053 Uiso 1 1 calc R
C6 C 0.1184(3) 0.0453(3) 0.8142(3) 0.0865(16) Uani 1 1 d .
H6A H 0.0804 0.0568 0.8639 0.130 Uiso 1 1 calc R
H6B H 0.1083 -0.0178 0.7908 0.130 Uiso 1 1 calc R
H6C H 0.1018 0.0888 0.7623 0.130 Uiso 1 1 calc R
C3 C 0.43107(17) -0.01526(18) 0.85523(18) 0.0266(6) Uani 1 1 d .
H3A H 0.4782 -0.0343 0.8162 0.032 Uiso 1 1 calc R
H3B H 0.4538 0.0391 0.8933 0.032 Uiso 1 1 calc R
C4 C 0.4083(2) -0.0948(2) 0.9191(2) 0.0391(7) Uani 1 1 d .
H4A H 0.4637 -0.1126 0.9614 0.059 Uiso 1 1 calc R
H4B H 0.3857 -0.1477 0.8801 0.059 Uiso 1 1 calc R
H4C H 0.3611 -0.0748 0.9565 0.059 Uiso 1 1 calc R
C9 C 0.5450(2) 0.3001(2) 0.8863(2) 0.0416(7) Uani 1 1 d .
H9A H 0.5672 0.3279 0.8306 0.050 Uiso 1 1 calc R
H9B H 0.5982 0.2761 0.9292 0.050 Uiso 1 1 calc R
C10 C 0.4929(2) 0.3705(2) 0.9362(2) 0.0429(8) Uani 1 1 d .
H10A H 0.4587 0.4139 0.8909 0.051 Uiso 1 1 calc R
H10B H 0.5347 0.4058 0.9833 0.051 Uiso 1 1 calc R
C11 C 0.4284(2) 0.3103(2) 0.9832(2) 0.0413(7) Uani 1 1 d .
H11A H 0.4597 0.2839 1.0429 0.050 Uiso 1 1 calc R
H11B H 0.3740 0.3455 0.9963 0.050 Uiso 1 1 calc R
C12 C 0.40190(19) 0.2362(2) 0.9110(2) 0.0344(7) Uani 1 1 d .
H12A H 0.3904 0.1773 0.9422 0.041 Uiso 1 1 calc R
H12B H 0.3457 0.2539 0.8686 0.041 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ca1 O1 87.34(10) . 2_656
O1 Ca1 C1 85.43(7) . 2_656
O1 Ca1 C1 92.79(8) 2_656 2_656
O1 Ca1 C1 92.79(8) . .
O1 Ca1 C1 85.43(7) 2_656 .
C1 Ca1 C1 177.55(13) 2_656 .
O1 Ca1 C3 165.15(7) . 2_656
O1 Ca1 C3 91.44(7) 2_656 2_656
C1 Ca1 C3 79.85(8) 2_656 2_656
C1 Ca1 C3 101.86(8) . 2_656
O1 Ca1 C3 91.44(7) . .
O1 Ca1 C3 165.15(7) 2_656 .
C1 Ca1 C3 101.86(8) 2_656 .
C1 Ca1 C3 79.85(8) . .
C3 Ca1 C3 93.45(12) 2_656 .
O1 Ca1 Al1 92.98(5) . .
O1 Ca1 Al1 125.25(5) 2_656 .
C1 Ca1 Al1 141.86(7) 2_656 .
C1 Ca1 Al1 39.84(6) . .
C3 Ca1 Al1 99.77(6) 2_656 .
C3 Ca1 Al1 40.01(6) . .
O1 Ca1 Al1 125.25(5) . 2_656
O1 Ca1 Al1 92.98(5) 2_656 2_656
C1 Ca1 Al1 39.84(6) 2_656 2_656
C1 Ca1 Al1 141.86(7) . 2_656
C3 Ca1 Al1 40.01(6) 2_656 2_656
C3 Ca1 Al1 99.77(6) . 2_656
Al1 Ca1 Al1 128.44(4) . 2_656
C7 Al1 C5 111.58(13) . .
C7 Al1 C1 107.85(12) . .
C5 Al1 C1 109.81(13) . .
C7 Al1 C3 107.66(12) . .
C5 Al1 C3 109.13(12) . .
C1 Al1 C3 110.79(11) . .
C7 Al1 Ca1 122.09(9) . .
C5 Al1 Ca1 126.33(10) . .
C1 Al1 Ca1 55.10(7) . .
C3 Al1 Ca1 55.70(7) . .
C9 O1 C12 108.9(2) . .
C9 O1 Ca1 124.64(16) . .
C12 O1 Ca1 126.42(15) . .
C2 C1 Al1 108.12(19) . .
C2 C1 Ca1 166.7(2) . .
Al1 C1 Ca1 85.07(9) . .
C2 C1 H1A 110.1 . .
Al1 C1 H1A 110.1 . .
Ca1 C1 H1A 65.7 . .
C2 C1 H1B 110.1 . .
Al1 C1 H1B 110.1 . .
Ca1 C1 H1B 61.9 . .
H1A C1 H1B 108.4 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C8 C7 Al1 116.60(19) . .
C8 C7 H7A 108.1 . .
Al1 C7 H7A 108.1 . .
C8 C7 H7B 108.1 . .
Al1 C7 H7B 108.1 . .
H7A C7 H7B 107.3 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C5 Al1 116.1(2) . .
C6 C5 H5A 108.3 . .
Al1 C5 H5A 108.3 . .
C6 C5 H5B 108.3 . .
Al1 C5 H5B 108.3 . .
H5A C5 H5B 107.4 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C4 C3 Al1 104.82(17) . .
C4 C3 Ca1 169.93(19) . .
Al1 C3 Ca1 84.29(9) . .
C4 C3 H3A 110.8 . .
Al1 C3 H3A 110.8 . .
Ca1 C3 H3A 61.1 . .
C4 C3 H3B 110.8 . .
Al1 C3 H3B 110.8 . .
Ca1 C3 H3B 68.9 . .
H3A C3 H3B 108.9 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O1 C9 C10 105.2(2) . .
O1 C9 H9A 110.7 . .
C10 C9 H9A 110.7 . .
O1 C9 H9B 110.7 . .
C10 C9 H9B 110.7 . .
H9A C9 H9B 108.8 . .
C9 C10 C11 102.2(2) . .
C9 C10 H10A 111.3 . .
C11 C10 H10A 111.3 . .
C9 C10 H10B 111.3 . .
C11 C10 H10B 111.3 . .
H10A C10 H10B 109.2 . .
C12 C11 C10 103.0(2) . .
C12 C11 H11A 111.2 . .
C10 C11 H11A 111.2 . .
C12 C11 H11B 111.2 . .
C10 C11 H11B 111.2 . .
H11A C11 H11B 109.1 . .
O1 C12 C11 106.1(2) . .
O1 C12 H12A 110.5 . .
C11 C12 H12A 110.5 . .
O1 C12 H12B 110.5 . .
C11 C12 H12B 110.5 . .
H12A C12 H12B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.3440(18) .
Ca1 O1 2.3440(18) 2_656
Ca1 C1 2.632(2) 2_656
Ca1 C1 2.632(2) .
Ca1 C3 2.655(3) 2_656
Ca1 C3 2.655(3) .
Ca1 Al1 3.1979(8) .
Ca1 Al1 3.1979(8) 2_656
Al1 C7 1.987(3) .
Al1 C5 2.003(3) .
Al1 C1 2.056(3) .
Al1 C3 2.066(3) .
O1 C9 1.457(3) .
O1 C12 1.462(3) .
C1 C2 1.544(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C7 C8 1.527(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C5 C6 1.500(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C3 C4 1.540(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C9 C10 1.516(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.517(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.506(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O1 Ca1 Al1 C7 -179.00(12) .
O1 Ca1 Al1 C7 92.15(12) 2_656
C1 Ca1 Al1 C7 -92.61(15) 2_656
C1 Ca1 Al1 C7 90.21(15) .
C3 Ca1 Al1 C7 -6.64(12) 2_656
C3 Ca1 Al1 C7 -90.32(14) .
Al1 Ca1 Al1 C7 -37.81(11) 2_656
O1 Ca1 Al1 C5 0.79(13) .
O1 Ca1 Al1 C5 -88.05(14) 2_656
C1 Ca1 Al1 C5 87.19(16) 2_656
C1 Ca1 Al1 C5 -89.99(15) .
C3 Ca1 Al1 C5 173.16(13) 2_656
C3 Ca1 Al1 C5 89.48(15) .
Al1 Ca1 Al1 C5 141.98(12) 2_656
O1 Ca1 Al1 C1 90.79(11) .
O1 Ca1 Al1 C1 1.94(12) 2_656
C1 Ca1 Al1 C1 177.18(15) 2_656
C3 Ca1 Al1 C1 -96.85(11) 2_656
C3 Ca1 Al1 C1 179.47(14) .
Al1 Ca1 Al1 C1 -128.02(10) 2_656
O1 Ca1 Al1 C3 -88.68(10) .
O1 Ca1 Al1 C3 -177.53(11) 2_656
C1 Ca1 Al1 C3 -2.29(14) 2_656
C1 Ca1 Al1 C3 -179.47(14) .
C3 Ca1 Al1 C3 83.68(14) 2_656
Al1 Ca1 Al1 C3 52.51(9) 2_656
O1 Ca1 O1 C9 -55.92(19) 2_656
C1 Ca1 O1 C9 37.1(2) 2_656
C1 Ca1 O1 C9 -141.2(2) .
C3 Ca1 O1 C9 29.6(4) 2_656
C3 Ca1 O1 C9 138.9(2) .
Al1 Ca1 O1 C9 178.9(2) .
Al1 Ca1 O1 C9 35.8(2) 2_656
O1 Ca1 O1 C12 127.4(2) 2_656
C1 Ca1 O1 C12 -139.6(2) 2_656
C1 Ca1 O1 C12 42.1(2) .
C3 Ca1 O1 C12 -147.1(3) 2_656
C3 Ca1 O1 C12 -37.8(2) .
Al1 Ca1 O1 C12 2.18(19) .
Al1 Ca1 O1 C12 -140.87(18) 2_656
C7 Al1 C1 C2 60.8(2) .
C5 Al1 C1 C2 -61.0(2) .
C3 Al1 C1 C2 178.4(2) .
Ca1 Al1 C1 C2 177.9(2) .
C7 Al1 C1 Ca1 -117.12(10) .
C5 Al1 C1 Ca1 121.09(11) .
C3 Al1 C1 Ca1 0.47(12) .
O1 Ca1 C1 C2 97.4(10) .
O1 Ca1 C1 C2 10.3(10) 2_656
C1 Ca1 C1 C2 53.9(10) 2_656
C3 Ca1 C1 C2 -80.2(10) 2_656
C3 Ca1 C1 C2 -171.6(10) .
Al1 Ca1 C1 C2 -171.3(10) .
Al1 Ca1 C1 C2 -78.7(10) 2_656
O1 Ca1 C1 Al1 -91.31(9) .
O1 Ca1 C1 Al1 -178.41(10) 2_656
C1 Ca1 C1 Al1 -134.80(8) 2_656
C3 Ca1 C1 Al1 91.08(10) 2_656
C3 Ca1 C1 Al1 -0.34(9) .
Al1 Ca1 C1 Al1 92.59(11) 2_656
C5 Al1 C7 C8 -177.4(2) .
C1 Al1 C7 C8 61.9(3) .
C3 Al1 C7 C8 -57.7(3) .
Ca1 Al1 C7 C8 2.4(3) .
C7 Al1 C5 C6 -36.8(3) .
C1 Al1 C5 C6 82.7(3) .
C3 Al1 C5 C6 -155.7(3) .
Ca1 Al1 C5 C6 143.4(3) .
C7 Al1 C3 C4 -58.4(2) .
C5 Al1 C3 C4 62.9(2) .
C1 Al1 C3 C4 -176.08(18) .
Ca1 Al1 C3 C4 -175.6(2) .
C7 Al1 C3 Ca1 117.24(10) .
C5 Al1 C3 Ca1 -121.49(12) .
C1 Al1 C3 Ca1 -0.46(12) .
O1 Ca1 C3 C4 -112.1(11) .
O1 Ca1 C3 C4 162.9(10) 2_656
C1 Ca1 C3 C4 -26.4(11) 2_656
C1 Ca1 C3 C4 155.3(11) .
C3 Ca1 C3 C4 53.9(11) 2_656
Al1 Ca1 C3 C4 155.0(11) .
Al1 Ca1 C3 C4 14.1(11) 2_656
O1 Ca1 C3 Al1 92.93(8) .
O1 Ca1 C3 Al1 7.9(3) 2_656
C1 Ca1 C3 Al1 178.56(9) 2_656
C1 Ca1 C3 Al1 0.34(9) .
C3 Ca1 C3 Al1 -101.10(9) 2_656
Al1 Ca1 C3 Al1 -140.91(7) 2_656
C12 O1 C9 C10 -16.5(3) .
Ca1 O1 C9 C10 166.33(18) .
O1 C9 C10 C11 33.6(3) .
C9 C10 C11 C12 -37.6(3) .
C9 O1 C12 C11 -7.6(3) .
Ca1 O1 C12 C11 169.51(17) .
C10 C11 C12 O1 28.5(3) .
